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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Mar-2020 | /M062X_BS1_optimized_structures m062_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) SDDALL GEN | -2432.93926043; Eh | |||
 | 22-Mar-2020 | /M062X_BS1_optimized_structures m062_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) GEN | -308.259205547; Eh | |||
 | 22-Mar-2020 | /M062X_BS1_optimized_structures m062_pha_prod1f | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | 6-31G(D,P) SDDALL GEN | -2741.22989676; Eh | |||
 | 22-Mar-2020 | /M062X_BS1_optimized_structures m062_pha_ts1a | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31G(D,P) SDDALL GEN | -2741.18617562; Eh | |||
 | 22-Mar-2020 | /M062X_BS1_optimized_structures ga_m062x_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) GEN | -532.859368161; Eh | |||
 | 22-Mar-2020 | /M062X_BS1_optimized_structures ga_m062x_dmadtsarr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31G(D,P) SDDALL GEN | -2965.80086548; Eh | |||
 | 22-Mar-2020 | /M062X_BS1_optimized_structures ga_m062x_dmadprod | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) SDDALL GEN | -2965.84133836; Eh | |||
 | 22-Mar-2020 | /M06HF_BS1_optimized_structures m06hf_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06HF | 6-31G(D,P) SDDALL GEN | -2432.81097328; Eh | |||
 | 22-Mar-2020 | /M06HF_BS1_optimized_structures m06hf_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06HF | 6-31G(D,P) GEN | -308.313440849; Eh | |||
 | 22-Mar-2020 | /M06HF_BS1_optimized_structures m06hf_pha_ts1ar | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06HF | 6-31G(D,P) SDDALL GEN | -2741.11788504; Eh |
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